6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine

C27H28FN5 — CID 159060044

About 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine

6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine (PubChem CID 159060044) has the molecular formula C27H28FN5 and a molecular weight of 441.55 g/mol. Its IUPAC name is 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine
• PubChem CID: 159060044
• Molecular Formula: C27H28FN5
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.23
• IUPAC Name: 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C3CC3)cc12
• InChI: InChI=1S/C27H28FN5/c1-14-15-2-6-17(7-3-15)24(14)32-26-21-10-18(16-4-5-16)8-9-23(21)31-27(33-26)22-13-30-25-20(22)11-19(28)12-29-25/h8-17,24H,2-7H2,1H3,(H,29,30)(H,31,32,33)
• InChIKey: NLQIPTWCXXSKNH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine?

The IUPAC name of 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine (CID 159060044) is 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine.

What is the SMILES notation for 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine?

The canonical SMILES for 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccc(C3CC3)cc12.

What is the InChIKey of 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine?

The InChIKey is NLQIPTWCXXSKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5/c1-14-15-2-6-17(7-3-15)24(14)32-26-21-10-18(16-4-5-16)8-9-23(21)31-27(33-26)22-13-30-25-20(22)11-19(28)12-29-25/h8-17,24H,2-7H2,1H3,(H,29,30)(H,31,32,33).

What are the key properties of 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine?

6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine has a molecular weight of 441.55 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)quinazolin-4-amine is sourced from PubChem (CID 159060044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).